GENERAL INFO

Title: /34 34_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474645
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H17BNO2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.930949443 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8043 -2.2091 1.7383 9.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6421 -98.7695 -105.1389 -3.5491 -3.9437 1.6005

JOB |

Energies

Energy Value Units
SCF Done: -772.930949443 Eh
Zero-point correction 0.288549 Eh
Thermal correction to Energy 0.305808 Eh
Thermal correction to Enthalpy 0.306752 Eh
Thermal correction to Gibbs Free Energy 0.240161 Eh
Sum of electronic and zero-point Energies -772.642401 Eh
Sum of electronic and thermal Energies -772.625142 Eh
Sum of electronic and thermal Enthalpies -772.624198 Eh
Sum of electronic and thermal Free Energies -772.690789 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8043 -2.2091 1.7383 9.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6420 -98.7694 -105.1388 -3.5491 -3.9437 1.6005

JOB |

Energies

Energy Value Units
SCF Done: -773.770007993 Eh

Energy Value Units
HF -773.770008 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9338 -2.1863 1.6643 9.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5973 -99.0999 -105.7872 -3.9194 -3.9110 1.6985

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